terbinafine_CONF82_octanol

Title:	terbinafine_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466943
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H26N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
terbinafine_CONF82_octanol
N	1.468583	-0.974683	0.336481
C	2.534103	-0.433604	1.251334
C	3.078652	0.875041	0.768892
C	2.308271	2.071257	0.870978
C	2.850796	3.275965	0.346732
C	-5.178188	-2.696865	-1.484409
C	0.719085	-2.100567	0.995319
C	4.331480	0.916480	0.212132
C	1.024729	2.122204	1.468736
C	2.009362	-1.358869	-0.988456
C	4.145413	3.269822	-0.222747
C	4.876102	2.117809	-0.278846
C	2.090656	4.466520	0.407826
C	-5.974886	-1.390869	-1.585008
C	-5.988254	-3.742231	-0.708887
C	-4.855792	-3.222504	-2.887288
C	-0.497893	-2.472658	0.217877
C	0.314462	3.291580	1.516208
C	0.845672	4.475796	0.972324
C	-3.928210	-2.439953	-0.766272
C	-1.695556	-1.966854	0.529161
C	-2.888706	-2.239525	-0.186606
H	3.314664	-1.192086	1.301863
H	2.086417	-0.350767	2.241273
H	1.419360	-2.929972	1.092106
H	0.450797	-1.751593	1.991301
H	4.914244	0.005795	0.142968
H	0.588355	1.239515	1.920216
H	1.193785	-1.670181	-1.634423
H	2.715593	-2.175038	-0.858354
H	2.506172	-0.504419	-1.437538
H	4.550006	4.196653	-0.611136
H	5.869560	2.117396	-0.707073
H	2.513798	5.375528	-0.002312
H	-6.213491	-0.992080	-0.598253
H	-6.914073	-1.569561	-2.111692
H	-5.422022	-0.627716	-2.134210
H	-5.441357	-4.681217	-0.615247
H	-6.233851	-3.391460	0.294246
H	-6.923826	-3.948140	-1.232294
H	-4.283822	-4.150186	-2.843213
H	-5.780688	-3.423524	-3.430906
H	-4.279554	-2.496187	-3.462002
H	-0.389917	-3.159965	-0.612697
H	-0.662866	3.306725	1.980884
H	0.269826	5.391056	1.010792
H	-1.784356	-1.288984	1.374913
H	0.784431	-0.229374	0.175598

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C7	1.504470
N1	H48	1.024418
N1	C2	1.505010
N1	C10	1.481722
C2	C3	1.497276
C2	H24	1.089616
C2	H23	1.089552
C3	C8	1.371596
C3	C4	1.426479
C4	C5	1.421439
C4	C9	1.416824
C5	C13	1.413848
C5	C11	1.414347
C6	C20	1.464298
C6	C16	1.532418
C6	C15	1.533112
C6	C14	1.533125
C7	H25	1.089801
C7	H26	1.088918
C7	C17	1.491276
C8	C12	1.407432
C8	H27	1.083395
C9	C18	1.369004
C9	H28	1.083234
C10	H31	1.085624
C10	H29	1.085981
C10	H30	1.087116
C11	H32	1.083308
C11	C12	1.365353
C12	H33	1.081821
C13	C19	1.367015
C13	H34	1.083309
C14	H37	1.090726
C14	H35	1.090711
C14	H36	1.091512
C15	H38	1.090669
C15	H39	1.090703
C15	H40	1.091626
C16	H43	1.090817
C16	H41	1.090727
C16	H42	1.091495
C17	H44	1.083468
C17	C21	1.336837
C18	H45	1.082277
C18	C19	1.407253
C19	H46	1.082026
C20	C22	1.206960
C21	C22	1.417843
C21	H47	1.087515

Solvation input


CPCM Dielectric	-0.09630070Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-870.50735829	Eh
Nuclear Repulsion	1623.87497781	Eh
Electronic Energy	-2494.38233610	Eh
One Electron Energy	-4378.97982085	Eh
Two Electron Energy	1884.59748475	Eh
Potential Energy	-1736.71368095	Eh
Kinetic Energy	866.20632266	Eh
Virial Ratio	2.00496537

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-19.89583	22.26590	2.37007
y	-17.83208	16.25873	-1.57335
z	-8.32745	8.70647	0.37901
μ [Debye]			7.29471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50735829	Eh
Dispersion correction	-0.02043774	Eh
Final Single Point Energy	-870.52779603	Eh
CPCM Dielectric	-0.0963007	Eh
Nuclear Repulsion	1623.87497781	Eh

Report data

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